ContaminantDB: Norclozapine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 03:15:32 UTC

Update Date

2016-11-09 01:17:18 UTC

Accession Number

CHEM021218

Identification

Common Name

Norclozapine

Class

Small Molecule

Description

Not Available

Contaminant Sources

HMDB Contaminants - Urine
Suspected Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Norclozapine	MeSH
N-Desmethylclozapine	MeSH

Chemical Formula

C₁₇H₁₇ClN₄

Average Molecular Mass

312.800 g/mol

Monoisotopic Mass

312.114 g/mol

CAS Registry Number

Not Available

IUPAC Name

6-chloro-10-(piperazin-1-yl)-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1,3(8),4,6,10,12,14-heptaene

Traditional Name

desmethylclozapine

SMILES

ClC1=CC2=C(C=C1)N=C1C=CC=CC1=C(N2)N1CCNCC1

InChI Identifier

InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2

InChI Key

HESZUPIXRNZIOI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dibenzodiazepines. Dibenzodiazepines are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

Dibenzodiazepines

Direct Parent

Dibenzodiazepines

Alternative Parents

Substituents

Dibenzodiazepine
1,4-benzodiazepine
Para-diazepine
Secondary aliphatic/aromatic amine
Aryl chloride
Aryl halide
1,4-diazinane
Benzenoid
Piperazine
Secondary aliphatic amine
Azacycle
Secondary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	2.53	ALOGPS
logP	3.13	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.92	ChemAxon
pKa (Strongest Basic)	10.13	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	39.66 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	106.06 m³·mol⁻¹	ChemAxon
Polarizability	33.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-38b7b9b8986e9e58f9c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1059000000-bd7ca13d44ce22322438	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-1190000000-1aed3721e214419edd7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-f1c49da70b990594e4b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0039000000-652e30e2ac37b330cc27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9150000000-4df55b1e5c74adff514a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

92174

PubChem Compound ID

2820

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Norclozapine (CHEM021218)

Structure for CHEM021218: Norclozapine